4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine

C7H9ClFN — CID 170736836

IUPAC4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine
SMILESCNC1=C(F)C=C(Cl)CC1
InChIInChI=1S/C7H9ClFN/c1-10-7-3-2-5(8)4-6(7)9/h4,10H,2-3H2,1H3
InChIKeyRBODCAAFTCTORJ-UHFFFAOYSA-N
MW161.61 g/mol
LogP2.30
Rot. Bonds1

About 4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine

4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine (PubChem CID 170736836) has the molecular formula C7H9ClFN and a molecular weight of 161.61 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine
PubChem CID170736836
Molecular FormulaC7H9ClFN
Molecular Weight161.61 g/mol
Exact Mass161.04
IUPAC Name4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine
SMILESCNC1=C(F)C=C(Cl)CC1
InChIInChI=1S/C7H9ClFN/c1-10-7-3-2-5(8)4-6(7)9/h4,10H,2-3H2,1H3
InChIKeyRBODCAAFTCTORJ-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine (CID 170736836) is 4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine is CNC1=C(F)C=C(Cl)CC1.
What is the InChIKey of 4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is RBODCAAFTCTORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFN/c1-10-7-3-2-5(8)4-6(7)9/h4,10H,2-3H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine?
4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 161.61 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 170736836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).